Information card for entry 4501413

Structure parameters

• Formula: C50 H80 N24 O44 S2 U2
• Calculated formula: C50 H72 N24 O44 S2 U2
• SMILES: [U]1(=O)(=O)(OC(=O)c2c(cccc2)S(=O)(=O)O1)([OH2])([OH2])[OH2].C1(=O)N2C3N4C(=O)N5C3N1CN1C(=O)N3C6C1N(C5)C(=O)N6CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C(=O)N5C6C1N(C(=O)N6CN1C6N(C5)C(=O)N5C6N(C1=O)CN1C6N(C5)C(=O)N(C6N(C1=O)C2)C4)C3.O.O.O.O.O.O.[U]1(=O)(=O)(OC(=O)c2c(cccc2)S(=O)(=O)O1)([OH2])([OH2])[OH2].O.O.O.O.O.O
• Title of publication: Coordination Polymers and Frameworks in Uranyl Ion Complexes with Sulfonates and Cucurbit[6]uril
• Authors of publication: Thuéry, Pierre
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5702
• a: 13.8818 ± 0.0003 Å
• b: 16.0838 ± 0.0006 Å
• c: 17.2845 ± 0.0005 Å
• α: 90°
• β: 90.418 ± 0.002°
• γ: 90°
• Cell volume: 3859 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No